From owner-chemistry@ccl.net Thu Apr 20 02:32:01 2023 From: "Mosab BS mosab[*]simulation.re.kr" To: CCL Subject: CCL: Webinar AI-driven search for functional materials: symbolic inferenc Message-Id: <-54894-230420023040-9836-nMtQtL5BDJZIvRZpUedtHQ.@.server.ccl.net> X-Original-From: "Mosab BS" Date: Thu, 20 Apr 2023 02:30:38 -0400 Sent to CCL by: "Mosab BS" [mosab]^[simulation.re.kr] [Webinar] AI-driven search for functional materials: symbolic inference in catalysis Dear colleagues, We are excited to announce that Materials Square is hosting a free webinar. https://www.materialssquare.com/webinar In this webinar, we invited Prof. Luca M. Ghiringhelli from Humboldt University of Berlin, a leading expert in AI-driven materials discovery. Prof. Ghiringhelli will share his cutting-edge strategies for accelerating the identification and design of optimal materials based on their desired properties and applications. A key focus of Prof. Ghiringhelli's research is to extract unseen patterns and develop predictive, data-driven models from a consistent body of experimental or theoretical data, using artificial intelligence (AI). This approach enables the construction of materials' (properties) maps, where distinct regions represent materials with different properties. One of the primary challenges in creating these maps lies in identifying suitable descriptive parameters, or descriptors, that define the regions of interest. In this webinar, Prof. Ghiringhelli will present recent updates on novel methods for the AI-aided identification of descriptors and materials maps, tailored to work (also) with "small-data", and applied to important materials-science challenges such as the prediction of catalytic properties of experimentally and computationally characterized materials, and more. Additionally, Prof. Ghiringhelli will introduce the FAIRmat consortium and the NOMAD AI toolkit, an online platform for publishing and sharing curated Jupyter notebooks. Join us for this insightful MatSQ webinar to learn from a world-class expert and gain valuable knowledge about the latest developments in AI-driven materials research. Title: AI-driven search for functional materials: symbolic inference in catalysis Presenter: Prof. Luca M. Ghiringhelli (Physics Department and IRIS Adlershof, Humboldt University of Berlin, Germany) Date (based on several time zone) : Thu, , (01:00 ~ 02:00) | Los Angeles (PDT) Thu, , (04:00 ~ 05:00) | New York (EDT) Thu, , (10:00 ~ 11:00) | Paris (CET) Thu, , (11:00 ~ 12:00) | Riyadh (KSA) Thu, , (13:30 ~ 14:30) | New Delhi (IST) Thu, , (17:00 ~ 18:00) | Seoul (KST) (KST)Registration: https://www.materialssquare.com/webinar Registration is always FREE on materials square webinar. See you virtual, From owner-chemistry@ccl.net Thu Apr 20 04:55:01 2023 From: "Jean-Pierre DJUKIC djukic[A]unistra.fr" To: CCL Subject: CCL: First van der Waals / London Discussions - Strasbourg Message-Id: <-54895-230420045323-22716-u9tGJiZjnb+6cnPNmzyCHA%a%server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Language: fr Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 20 Apr 2023 10:52:44 +0200 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic#,#unistra.fr] Dear CCLers, We are organizing the first van der Waals / London Discussions in Strasbourg over 1 and half day on October 26th and 27th 2023. This short meeting intends to gather theoreticians and experimentalists whose main interest is on noncovalent interactions. The list of plenary discussions, which is nearly ready, is posted here: https://vdwldiscussions.sciencesconf.org/ As an incentive to promote the participation of young (in the broad sense) researchers we strove to keep the registration fee rather low.  A few slots for short discussions are also open to application.  See the conditions on the abovementioned site. Registration and poster abstract submission is to open soon. Best regards, Jean-Pierre Djukic. -- +++++++++ The van der Waals / London Discussions - October 26-27th 2023 https://vdwldiscussions.sciencesconf.org/ +++++++++ Directeur du Laboratoire de Chimie et Systémique Organométalliques [a]UMR 7177 - Institut de Chimie de Strasbourg 4 rue Blaise Pascal 67000 Strasbourg Cedex https://orcid.org/0000-0003-3196-4921 ++++++++++++++++++++ “Open as many windows as possible on the unforeseen” Frédéric Joliot-Curie ++++++++++++++++++++ From owner-chemistry@ccl.net Thu Apr 20 10:48:01 2023 From: "Andrea Mauri andrea.mauri * alvascience.com" To: CCL Subject: CCL: New versions of alvaBuilder, alvaDesc, alvaModel, alvaMolecule and alv Message-Id: <-54896-230420104409-3254-HqWgSsZoNjeUKwXZ60ix6Q^server.ccl.net> X-Original-From: "Andrea Mauri" Date: Thu, 20 Apr 2023 10:44:07 -0400 Sent to CCL by: "Andrea Mauri" [andrea.mauri*o*alvascience.com] Dear All, I am glad to share that we just released new versions of alvaBuilder, alvaDesc, alvaModel, alvaMolecule and alvaRunner. You can check our tools at https://www.alvascience.com/ alvaBuilder v1.0.10: - added SMILES column when exporting molecules in Excel format - improved GUI to relocate an alvaRunner project if the file path has changed - fixed Copy Scaffold as SMILES - fixed potential runtime error when using alvaRunner project on Apple M1/M2 CPU alvaDesc v2.0.16: - enabled BLI calculation for disconnected structures - enabled Intrinsic state pseudoconnectvity indices calculation for disconnected structures - fixed Copy Scaffold as SMILES - fixed Z coloring for PCA and t-SNE charts - fixed '3D coordinates' value in Molecule detail when dealing with SDF/MOL2 files - fixed QED calculation (could affect molecules including isotopic hydrogens) - fixed No. value in the molecule detail panel when the dataset is sorted or filtered alvaModel v2.0.8: - improved Bemis-Murcko framework identification, including exocyclic double bonds in scaffolds and linkers (Prediction detail) - fixed color of histograms of the model test set - fixed potential runtime error when using Apple M1/M2 CPU alvaMolecule v2.0.6: - minor fixes alvaRunner v2.0.8: - improved Bemis-Murcko framework identification, including exocyclic double bonds in scaffolds and linkers (Prediction detail) - fixed potential runtime error when using Apple M1/M2 CPU Best regards, Andrea Mauri From owner-chemistry@ccl.net Thu Apr 20 11:23:00 2023 From: "Visvaldas K. coyote_v2002(~)yahoo.com" To: CCL Subject: CCL: energy profile diagrams Message-Id: <-54897-230420061715-19961-Bred89wwmnev8sg/AZCy/A+*+server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="----=_Part_3249948_1823482517.1681985821078" Date: Thu, 20 Apr 2023 10:17:01 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002-$-yahoo.com] ------=_Part_3249948_1823482517.1681985821078 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I personally have used LaTeX (for example https://tex.stackexchange.com/qu= estions/124269/energy-level-diagrams-with-tex).=20 Also a bit of work, but you can try Inkscape (https://inkscape.org/) and dr= aw all lines manually; the good thing the coordinates of the levels can be = adjusted to match the actual data). Good luck, Vis On Thursday, April 20, 2023 at 03:57:30 AM GMT+1, Steven Kirk stevenrki= rk]^[gmail.com wrote: =20 =20 =20 Sent to CCL by: Steven Kirk [stevenrkirk .. gmail.com] On 4/20/2023 7:41 AM, Fedor Goumans goumans]^[scm.com wrote: > Hi Andreas, >=20 > Maybe something like this could be useful: >=20 > https://www.scm.com/doc/Tutorials/StructureAndReactivity/PESExpHydrohalog= enation.html#ams-pesexp-hydrohalogenation >=20 > Kind regards, >=20 > Fedor Also, a quick search here might yield something useful: https://github.com/search?q=3Denergy+level+diagrams Quite a lot of matching Python projects, and Python on Windows is=20 relatively easy. Regards, Steven Kirk >=20 >> >> Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de] >> Dear scientists, >> >> is there a software to create reaction energy diagrams, as seen in many >> publications? Ideally a windows software? It didn't find any via google >> searches. >> >> Greetings >> Andreas >> >> >> >> E-mail to subscribers: CHEMISTRY .. ccl.net or use: >> >> >> E-mail to administrators: CHEMISTRY-REQUEST .. ccl.net or use>> >> > --=20 > Dr. T. P. M. (Fedor) Goumans > Chief Customer Officer > Software for Chemistry & Materials BV > De Boelelaan 1083 > 1081 HV Amsterdam, The Netherlands >=20 > https://www.scm.com > https://twitter.com/SCM_Amsterdam > https://www.linkedin.com/company/software-for-chemistry-&-materials >=20 --=20 Prof. Steven R. Kirk (steven.kirk-#-cantab.net, suwen-#-hunnu.edu.cn) 100 Talents of Hunan Award Recipient College of Chemistry and Chemical Engineering, Hunan Normal University 36 Lushan Road, Changsha 410081, Hunan Province, P.R. China Website: http://www.beaconresearch.org orcid.org/0000-0002-0462-6962 -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_3249948_1823482517.1681985821078 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Also a bit of work, but you can try Inkscape (https://inksc= ape.org/) and draw all lines manually; the good thing the coordinates o= f the levels can be adjusted to match the actual data).

G= ood luck,

Vis



=20
=20
On Thursday, April 20, 2023 at 03:57:30 AM GMT+1, Steve= n Kirk stevenrkirk]^[gmail.com <owner-chemistry() ccl.net> wrote:



Sent to CC= L by: Steven Kirk [stevenrkirk .. gmail.com]
On 4= /20/2023 7:41 AM, Fedor Goumans goumans]^[scm.com wrote:
> Hi Andreas,
>
> Maybe something like this could be useful:
>
>
> Kind regards,
>
> Fedor

Also, a quick search here might yield something useful:


Quite a lot of matching Python projects, and Python on = Windows is
relatively easy.

Regards,
Steven = Kirk

>
>>
>> Sent to CCL by: = "Andreas H Goeller" [agoeller|-|live.de]
>>= Dear scientists,
>>
>> is there a software to create reaction energy diagrams, as see= n in many
>> publications? Ideally a window= s software? It didn't find any via google
>>= ; searches.
>>
&g= t;> Greetings
>> Andreas
>>
>>
>>
>> E-mail to subscribers: CH= EMISTRY .. ccl.net or use:
>>
>>
>> E-mail to administ= rators: CHEMISTRY-REQUEST .. ccl.net or use>>
>>
> --
&g= t; Dr. T. P. M. (Fedor) Goumans
> Chief Custom= er Officer
> Software for Chemistry & Mate= rials BV
> De Boelelaan 1083
> 1081 HV Amsterdam, The Netherlands
= >
>

--
Prof. Steven R. Kirk (steven.kirk-#-cantab.net, suwen-#-= hunnu.edu.cn)
100 Talents of Hunan Award Recipien= t
College of Chemistry and Chemical Engineering, = Hunan Normal University
36 Lushan Road, Changsha = 410081, Hunan Province, P.R. China
orcid.org/0000-000= 2-0462-6962


=

-=3D This is automatically adde= d to each message by the mailing script =3D-
To r= ecover the email address of the author of the message, please change
the strange characters on the top line to the () sign. Y= ou can also
look up the X-Original-From: line in = the mail header.

E-mai= l to subscribers: CHEMISTRY() ccl.net or use:

E-mail t= o administrators: CHEMISTRY-REQUEST() ccl.net or use

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cDovL3d3dy5jY2wubmV0L3NwYW1tZXJzLnR4dDwvc3Bhbj48YnI+DQo8c3Bhbj48L3NwYW4+PGJy Pg0KPHNwYW4+UlRGSTogaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9hYm91dGNjbC9pbnN0 cnVjdGlvbnMvPC9zcGFuPjxicj4NCjxzcGFuPjwvc3Bhbj48YnI+DQo8c3Bhbj48L3NwYW4+PGJy Pg0KPC9kaXY+DQo8L2Jsb2NrcXVvdGU+DQo8L2Rpdj4NCjwvZGl2Pg0KPC9kaXY+DQo8L2JvZHk+ DQo8L2h0bWw+DQo= --_000_4D5A8AA71D834A04A94B977047D8F5CBiciqcat_-- From owner-chemistry@ccl.net Thu Apr 20 19:06:00 2023 From: "Bruce Palfey brupalf++umich.edu" To: CCL Subject: CCL: non-covalent interactions between triplet-O2 and organics? Message-Id: <-54899-230420190143-10016-cQGx0Fwwm8GSjhWGszuO0g(0)server.ccl.net> X-Original-From: Bruce Palfey Content-Type: multipart/alternative; boundary="00000000000094372105f9cc85c5" Date: Thu, 20 Apr 2023 19:01:22 -0400 MIME-Version: 1.0 Sent to CCL by: Bruce Palfey [brupalf~!~umich.edu] --00000000000094372105f9cc85c5 Content-Type: text/plain; charset="UTF-8" Does anyone know of studies - computational or otherwise - that assess intermolecular forces between O2 and organic molecules? My gut feeling is that O2 shouldn't be capable of strong non-covalent interactions, but maybe the fact that it's a triplet in its ground-state opens possibilities? Any insight you could share would be highly appreciated. ciao, Bruce --00000000000094372105f9cc85c5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Does anyone know of studies - computational or otherw= ise - that assess intermolecular forces between O2 and organic molecules? M= y gut feeling is that O2 shouldn't be capable of strong non-covalent in= teractions, but maybe the fact that it's a triplet in its ground-state = opens possibilities? Any insight you could share would be highly appreciate= d.

ciao,
Bruce
--00000000000094372105f9cc85c5-- From owner-chemistry@ccl.net Thu Apr 20 21:27:01 2023 From: "John Keller jwkeller~~alaska.edu" To: CCL Subject: CCL: energy profile diagrams Message-Id: <-54900-230420210215-463-gM0L2BNqrXCEnpDXKkQxHg]~[server.ccl.net> X-Original-From: John Keller Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8" Date: Thu, 20 Apr 2023 17:02:00 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller- -alaska.edu]

Andre= as-

This can be done in Excel fairly easily. I hav= e a small example spreadsheet that can be downloaded from the following sit= e

https://chem4.cns.uaf.edu/webmo1/reaction-diagram-ex= cel.htm

Best,

John Kell= er

University of Alaska Fairbanks

 

 

Sent from Mail for Windows

 <= /p>

From: Andreas H Goeller agoeller:live.de
Sent: Wednesday, April 19= , 2023 4:48 AM
To: Keller,= John W
Subject: CCL: energy profile diagrams

 

&nbs= p;

Sent to CCL by: "Andreas H Goeller&qu= ot; [agoeller|-|live.de]

Dear scientists,

 

is there a softwar= e to create reaction energy diagrams, as seen in many

publications? Ideally a windows software? It didn't find any via google=

searches.

 

Greetings

Andreas

 

 

 

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